RefMet Compound Details

RefMet ID, RefMet name, exact mass and formula
RefMet ID	RM0013304
RefMet name	ITOPA
Systematic name	N-(4-chloro-3-methyl-isothiazol-5-yl)-N-methyl-2-[4-[4-(trifluoromethyl)phenoxy]phenyl]acetamide
Synonyms	PubChem Synonyms
Exact mass	440.057311 (neutral)	Calculate m/z: (Choose adduct) [M+H]+ [M+H-H2O]+ [M.]+ [M+2H]2+ [M+3H]3+ [M+4H]4+ [M+K]+ [M+2K]2+ [M+2K-H]+ [M+Na]+ [M+2Na]2+ [M+2Na-H]+ [M+Li]+ [M+2Li]2+ [M+NH4]+ [M.CH3]+ [M+Ag]+ [M+H+CH3OH]+ [M+H+CH3CN]+ [M+H+2CH3CN]+ [M+Na+CH3CN]+ [M.NaFormate+H]+ [M.NH4Formate+H]+ [M.TMSi]+ [M.tBuDMSi]+ [M+H-Hexose]+ [M+H-EtnP]+ [M+H-SerP]+ [M-H]- [M-H-H2O]- [M-CH3]- [M-2H]2- [M-3H]3- [M-4H]4- [M+Cl]- [M+OAc]- [M+Na-2H]- [M+K-2H]- [M.Formate]- [M.NaFormate-H]- [M.NH4Formate-H]- [M.F]- [M-H-Ser]- [M.HF2]- M(neutral)    View other RefMet entries with this exact (neutral) mass:   +/- 0.05 amu   +/- 0.1 amu   +/- 0.2 amu   +/- 0.5 amu
Formula	C20H16ClF3N2O2S	View other entries in RefMet with this formula
Molecular descriptors
Molfile	69610 (Download molfile/View MW Metabolite Database details)
InChI	InChI=1S/C20H16ClF3N2O2S/c1-12-18(21)19(29-25-12)26(2)17(27)11-13-3-7-15(8-4-13)28-16-9-5-14(6-10-16)20(22,23)24/h3-10H,11H2,1-2H3
InChIKey	AWUHASQZSYOAQH-UHFFFAOYSA-N	View other enantiomers/diastereomers of this metabolite in RefMet
SMILES	Cc1c(c(N(C)C(=O)Cc2ccc(cc2)Oc2ccc(cc2)C(F)(F)F)sn1)Cl Run Tanimoto similarity search (with similarity coefficient >=0.6)
Chemical/Biochemical Classification
Super Class	Benzenoids
Main Class	Benzenes
Sub Class	Diphenylethers
Distribution of ITOPA in NMDR studies
Species	Plot Species distribution
Sample source	Plot Sample source(tissue) distribution
Platform	Platform (MS/NMR) used for detection
Chromatography	Chromatography methods used for detection
Studies	NMDR Studies reporting ITOPA
External Links
Pubchem CID	443035
ChEBI ID	7100
KEGG ID	C10951
Structural annotation level
Annotation level	1   (1:Known structure; 2:Known regiochemistry; 3:Partial structure; 4:Sum-composition)